3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid

C25H26N2O4 — CID 138606870

IUPAC3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
SMILESCOc1nc(/C=C/c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-17-18(9-6-10-22(17)19-7-4-3-5-8-19)11-13-21-14-12-20(24(27-21)31-2)15-26-23(16-28)25(29)30/h3-14,23,26,28H,15-16H2,1-2H3,(H,29,30)/b13-11+
InChIKeyWRBVHWJUVZKTFH-ACCUITESSA-N
MW418.49 g/mol
LogP3.77
Rot. Bonds9

About 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid

3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid (PubChem CID 138606870) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
PubChem CID138606870
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid
SMILESCOc1nc(/C=C/c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-17-18(9-6-10-22(17)19-7-4-3-5-8-19)11-13-21-14-12-20(24(27-21)31-2)15-26-23(16-28)25(29)30/h3-14,23,26,28H,15-16H2,1-2H3,(H,29,30)/b13-11+
InChIKeyWRBVHWJUVZKTFH-ACCUITESSA-N
XLogP3.77
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid (CID 138606870) is 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid is COc1nc(/C=C/c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid?
The InChIKey is WRBVHWJUVZKTFH-ACCUITESSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-17-18(9-6-10-22(17)19-7-4-3-5-8-19)11-13-21-14-12-20(24(27-21)31-2)15-26-23(16-28)25(29)30/h3-14,23,26,28H,15-16H2,1-2H3,(H,29,30)/b13-11+.
What are the key properties of 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid?
3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-methoxy-6-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 138606870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).